Molecular theory of glyphosate adsorption to pH‑responsive polymer layers

Autores
Pérez Chávez, Néstor Ariel; Albesa, Alberto Gustavo; Longo, Gabriel Sebastián
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
By means of a molecular-level theory we investigate glyphosate adsorption from aqueous solutions to surface-grafted poly(allylamine) layers. Our molecular model of glyphosate and the polymeric material includes description of size, shape, conformational freedom, and state of protonation of both components. The composition of the bulk solution (pH, salt concentration and glyphosate concentration) plays a critical role to determine adsorption. Adsorption is a non-monotonic function of the solution pH, which can be explained in terms of the pH-dependent protonation behavior of both adsorbate and adsorbent material. Lowering the solution salinity is an efficient way to enhance glyphosate adsorption. This is because glyphosate and salt anions compete for adsorption to the polymer layer. In this competition, glyphosate deprotonation, to increase its negative charge upon entering the polymer layer, plays an critical role to favor its adsorption under a variety of solution conditions. This deprotonation is the result of the higher pH that establishes inside the polymer. Our results show that such pH increase can be controlled, while achieving significant glyphosate adsorption, through varying the grafting density of the material. This result is important since glyphosate degradation by microbial activity is pH-dependent. These polymeric systems are excellent candidates for the development functional materials that combine glyphosate sequestration and in situ biodegradation.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Química
Glyphosate
Adsorption
Molecular theory
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/120282

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spelling Molecular theory of glyphosate adsorption to pH‑responsive polymer layersPérez Chávez, Néstor ArielAlbesa, Alberto GustavoLongo, Gabriel SebastiánQuímicaGlyphosateAdsorptionMolecular theoryBy means of a molecular-level theory we investigate glyphosate adsorption from aqueous solutions to surface-grafted poly(allylamine) layers. Our molecular model of glyphosate and the polymeric material includes description of size, shape, conformational freedom, and state of protonation of both components. The composition of the bulk solution (pH, salt concentration and glyphosate concentration) plays a critical role to determine adsorption. Adsorption is a non-monotonic function of the solution pH, which can be explained in terms of the pH-dependent protonation behavior of both adsorbate and adsorbent material. Lowering the solution salinity is an efficient way to enhance glyphosate adsorption. This is because glyphosate and salt anions compete for adsorption to the polymer layer. In this competition, glyphosate deprotonation, to increase its negative charge upon entering the polymer layer, plays an critical role to favor its adsorption under a variety of solution conditions. This deprotonation is the result of the higher pH that establishes inside the polymer. Our results show that such pH increase can be controlled, while achieving significant glyphosate adsorption, through varying the grafting density of the material. This result is important since glyphosate degradation by microbial activity is pH-dependent. These polymeric systems are excellent candidates for the development functional materials that combine glyphosate sequestration and in situ biodegradation.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2019info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf1307-1316http://sedici.unlp.edu.ar/handle/10915/120282enginfo:eu-repo/semantics/altIdentifier/issn/1572-8757info:eu-repo/semantics/altIdentifier/doi/10.1007/s10450-019-00091-9info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:28:29Zoai:sedici.unlp.edu.ar:10915/120282Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:28:29.578SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Molecular theory of glyphosate adsorption to pH‑responsive polymer layers
title Molecular theory of glyphosate adsorption to pH‑responsive polymer layers
spellingShingle Molecular theory of glyphosate adsorption to pH‑responsive polymer layers
Pérez Chávez, Néstor Ariel
Química
Glyphosate
Adsorption
Molecular theory
title_short Molecular theory of glyphosate adsorption to pH‑responsive polymer layers
title_full Molecular theory of glyphosate adsorption to pH‑responsive polymer layers
title_fullStr Molecular theory of glyphosate adsorption to pH‑responsive polymer layers
title_full_unstemmed Molecular theory of glyphosate adsorption to pH‑responsive polymer layers
title_sort Molecular theory of glyphosate adsorption to pH‑responsive polymer layers
dc.creator.none.fl_str_mv Pérez Chávez, Néstor Ariel
Albesa, Alberto Gustavo
Longo, Gabriel Sebastián
author Pérez Chávez, Néstor Ariel
author_facet Pérez Chávez, Néstor Ariel
Albesa, Alberto Gustavo
Longo, Gabriel Sebastián
author_role author
author2 Albesa, Alberto Gustavo
Longo, Gabriel Sebastián
author2_role author
author
dc.subject.none.fl_str_mv Química
Glyphosate
Adsorption
Molecular theory
topic Química
Glyphosate
Adsorption
Molecular theory
dc.description.none.fl_txt_mv By means of a molecular-level theory we investigate glyphosate adsorption from aqueous solutions to surface-grafted poly(allylamine) layers. Our molecular model of glyphosate and the polymeric material includes description of size, shape, conformational freedom, and state of protonation of both components. The composition of the bulk solution (pH, salt concentration and glyphosate concentration) plays a critical role to determine adsorption. Adsorption is a non-monotonic function of the solution pH, which can be explained in terms of the pH-dependent protonation behavior of both adsorbate and adsorbent material. Lowering the solution salinity is an efficient way to enhance glyphosate adsorption. This is because glyphosate and salt anions compete for adsorption to the polymer layer. In this competition, glyphosate deprotonation, to increase its negative charge upon entering the polymer layer, plays an critical role to favor its adsorption under a variety of solution conditions. This deprotonation is the result of the higher pH that establishes inside the polymer. Our results show that such pH increase can be controlled, while achieving significant glyphosate adsorption, through varying the grafting density of the material. This result is important since glyphosate degradation by microbial activity is pH-dependent. These polymeric systems are excellent candidates for the development functional materials that combine glyphosate sequestration and in situ biodegradation.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description By means of a molecular-level theory we investigate glyphosate adsorption from aqueous solutions to surface-grafted poly(allylamine) layers. Our molecular model of glyphosate and the polymeric material includes description of size, shape, conformational freedom, and state of protonation of both components. The composition of the bulk solution (pH, salt concentration and glyphosate concentration) plays a critical role to determine adsorption. Adsorption is a non-monotonic function of the solution pH, which can be explained in terms of the pH-dependent protonation behavior of both adsorbate and adsorbent material. Lowering the solution salinity is an efficient way to enhance glyphosate adsorption. This is because glyphosate and salt anions compete for adsorption to the polymer layer. In this competition, glyphosate deprotonation, to increase its negative charge upon entering the polymer layer, plays an critical role to favor its adsorption under a variety of solution conditions. This deprotonation is the result of the higher pH that establishes inside the polymer. Our results show that such pH increase can be controlled, while achieving significant glyphosate adsorption, through varying the grafting density of the material. This result is important since glyphosate degradation by microbial activity is pH-dependent. These polymeric systems are excellent candidates for the development functional materials that combine glyphosate sequestration and in situ biodegradation.
publishDate 2019
dc.date.none.fl_str_mv 2019
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
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language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1572-8757
info:eu-repo/semantics/altIdentifier/doi/10.1007/s10450-019-00091-9
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
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1307-1316
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